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25 search results found

Therapeutics Data Commons: Artificial Intelligence Foundation for Therapeutic Science

Dgl Lifesci ⭐ 558

Python package for graph neural networks in chemistry and biology

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals

Deepqmc ⭐ 308

Deep learning quantum Monte Carlo for electrons in real space

Equiformer Pytorch ⭐ 207

Implementation of the Equiformer, SE3/E3 equivariant attention network that reaches new SOTA, and adopted for use by EquiFold for protein folding

Mldl Md Dynamics ⭐ 145

A repository of update in molecular dynamics field by recent progress in machine learning and deep learning.

Deep learning toolkit for Drug Design with Pareto-based Multi-Objective optimization in Polypharmacology

Clairvoyante ⭐ 142

Clairvoyante: a multi-task convolutional deep neural network for variant calling in Single Molecule Sequencing

Neuralogic ⭐ 84

Deep relational learning through differentiable logic programming.

Molscribe ⭐ 83

Robust Molecular Structure Recognition with Image-to-Graph Generation

Implementation of "Molecular Contrastive Learning of Representations via Graph Neural Networks" in PyTorch Geometric

Awesome Deep Learning 4 Life Sciences ⭐ 65

A collection of resources for Deep Learning in Python for Life Sciences (with focus on biotech and pharma).

This is the official implementation of our publication "Deep learning enables fast and dense single-molecule localization with high accuracy" (Nature Methods)

Deep Molecular Massspec ⭐ 63

Mass Spectrometry for Small Molecules using Deep Learning

Computational synthetic biology: Predicting DNA edits for bioengineering

Simple Equivariant Gnn ⭐ 59

A short and easy PyTorch implementation of E(n) Equivariant Graph Neural Networks

The official PyTorch implementation of "Pathfinder Discovery Networks for Neural Message Passing" (WebConf '21)

Graph Nvp ⭐ 44

GraphNVP: An Invertible Flow Model for Generating Molecular Graphs

Moldqn Pytorch ⭐ 40

A PyTorch Implementation of "Optimization of Molecules via Deep Reinforcement Learning".

Deep Channel ⭐ 39

A library to interface molecules and machine learning.

Atoms In Molecules Neural Network Potential

Quantumdeepfield_molecule ⭐ 26

Quantum deep field for molecule

Deepfmpo ⭐ 21

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

Molecular Vae ⭐ 19

Pytorch implementation of the paper "Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules"

Covid 19 Anti Viral Cure Using Deep Reinforcement Learning ⭐ 18

Uq_molecule ⭐ 15

Uncertainty quantification of molecular property prediction using Bayesian deep learning

Molecule Attention Transformer ⭐ 15

Pytorch reimplementation of Molecule Attention Transformer, which uses a transformer to tackle the graph-like structure of molecules

Deep Learning Spectroscopy ⭐ 12

Code for deep learning models to predict molecular electronic properties.

Supporting code for doi 10.1021/acs.jcim.0c01344

QBMG: Quasi-Biogenic Molecule Generator with Deep Recurrent Network

Accelerated_sampling_with_autoencoder ⭐ 10

Accelerated sampling framework with autoencoder-based method

Implementation of DiffPack: A Torsional Diffusion Model for Autoregressive Protein Side-Chain Packing

Implementation of "Improving Molecular Contrastive Learning via Faulty Negative Mitigation and Decomposed Fragment Contrast".

Deepmolenet ⭐ 6

Deep learning for molecules quantum chemistry properties prediction

Moldesigner Public ⭐ 5

MolDesigner: Interactive Design of Efficacious Drugs with Deep Learning (NeurIPS 2020 Demo)

Molecular_synthesis_and_reconstruction ⭐ 5

Deep Learning And Applied Artificial Intelligence Project 2019/2020 - Molecular Synthesis & Reconstruction

Lewisnet 2 ⭐ 5

A ConvNet for locating pictures of molecules in chemistry papers.

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